Chemoinformaics analysis of CYCLOHEX-3-EN-1-OL


Molecular Weight 98.145 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 16
Exact Molecular Weight 98.0732 nRing 1
Solubility: LogS -4.508 nHRing 0
Solubility: LogP 4.448 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 17.4899
nHD 1 BPOL 10.0321
QED 0.458
Synth 3.089
Natural Product Likeliness 1.712
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.983
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.69
MDCK 0.0000215
BBB 0.027
PPB 0.934687
VDSS 1.5
FU 0.0415724
CYP1A2-inh 0.891
CYP1A2-sub 0.811
CYP2c19-inh 0.607
CYP2c19-sub 0.256
CYP2c9-inh 0.525
CYP2c9-sub 0.851
CYP2d6-inh 0.429
CYP2d6-sub 0.879
CYP3a4-inh 0.219
CYP3a4-sub 0.382
CL 11.236
T12 0.129
hERG 0.074
Ames 0.11
ROA 0.203
SkinSen 0.147
Carcinogencity 0.899
EI 0.201
Respiratory 0.251
NR-Aromatase 0.402
Antiviral No
Prediction 0.950276